tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 198473
• Molecular Formular: C31H42N4O5
• Molecular Mass: 550.68898
• Monoisotopic Mass: 550.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C31H42N4O5/c1-21-11-13-24(14-12-21)20-32-27(36)22(2)33-28(37)25-15-17-35(18-16-25)29(38)26(19-23-9-7-6-8-10-23)34-30(39)40-31(3,4)5/h6-14,22,25-26H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t22-,26-/m0/s1
• InChIKey: VOGOYZBRYAAJMC-NVQXNPDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

Database IDs

• PubChem SID: 164254383
• PubChem CID: 16399184

CALCULATED PROPERTIES

• Acid pKa: 12.592052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4013412
• LogD (pH = 7.4): 3.401339
• Log P: 3.4013417
• Molar Refractivity: 153.6569 cm^3
• Polarizability: 59.639812 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds